tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate

C23H35NO5 — CID 22882496

IUPACtert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
SMILESCC(C)(CCOCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C1CCOC1=O
InChIInChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-19(18-11-13-28-20(18)25)15-23(4,5)12-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)/t18?,19-/m0/s1
InChIKeyNXGNMYGWFIDOJT-GGYWPGCISA-N
MW405.54 g/mol
LogP4.47
Rot. Bonds9

About tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate

tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate (PubChem CID 22882496) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
PubChem CID22882496
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
SMILESCC(C)(CCOCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C1CCOC1=O
InChIInChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-19(18-11-13-28-20(18)25)15-23(4,5)12-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)/t18?,19-/m0/s1
InChIKeyNXGNMYGWFIDOJT-GGYWPGCISA-N
XLogP4.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
CID 86752104
tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
CID 140644876
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[1-[benzyl-(2-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 156753354
tert-butyl N-[(2R,3R)-2-(2-phenylmethoxyethyl)oxolan-3-yl]carbamate;ethane
CID 143391209
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
3-(3-phenylmethoxypropanoyl)oxolan-2-one
CID 14808515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate (CID 22882496) is tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate is CC(C)(CCOCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C1CCOC1=O.
What is the InChIKey of tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
The InChIKey is NXGNMYGWFIDOJT-GGYWPGCISA-N. The full InChI is InChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-19(18-11-13-28-20(18)25)15-23(4,5)12-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)/t18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate is sourced from PubChem (CID 22882496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).